8-[6-(dimethylamino)pyrimidin-4-yl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 528785
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: N1(C(=O)CCC2(C1)CN(c1cc(ncn1)N(C)C)CCC2)Cc1cnccc1
• Canonical SMILES: CN(c1ncnc(c1)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1)C
• InChI: InChI=1S/C21H28N6O/c1-25(2)18-11-19(24-16-23-18)26-10-4-7-21(14-26)8-6-20(28)27(15-21)13-17-5-3-9-22-12-17/h3,5,9,11-12,16H,4,6-8,10,13-15H2,1-2H3
• InChIKey: HYXSOUMXRIBEEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[6-(dimethylamino)pyrimidin-4-yl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[6-(dimethylamino)pyrimidin-4-yl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[6-(dimethylamino)pyrimidin-4-yl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5639357
• LogD (pH = 7.4): 1.8663379
• Log P: 2.0019898
• Molar Refractivity: 111.6703 cm^3
• Polarizability: 41.354073 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.56
• LOG S: -2.01
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4